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Information card for entry 4032630
Preview
Coordinates | 4032630.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H25 Cu F6 N3 P |
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Calculated formula | C18 H25 Cu F6 N3 P |
SMILES | [Cu]1([n]2ccccc2C[N]1=C1C[C@@H]2C(C)(C)[C@]1(CC2)C)[N]#CC.[P](F)(F)(F)(F)(F)[F-] |
Title of publication | Decoding the Mechanism of Intramolecular Cu-Directed Hydroxylation of sp(3) C-H Bonds. |
Authors of publication | Trammell, Rachel; See, Yi Yang; Herrmann, Aaron T.; Xie, Nan; Díaz, Daniel E; Siegler, Maxime A.; Baran, Phil S.; Garcia-Bosch, Isaac |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 15 |
Pages of publication | 7887 - 7904 |
a | 11.538 ± 0.0004 Å |
b | 7.1373 ± 0.0003 Å |
c | 13.3704 ± 0.0005 Å |
α | 90° |
β | 105.677 ± 0.004° |
γ | 90° |
Cell volume | 1060.1 ± 0.07 Å3 |
Cell temperature | 110 ± 2 K |
Ambient diffraction temperature | 110 ± 2 K |
Number of distinct elements | 6 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0381 |
Residual factor for significantly intense reflections | 0.0347 |
Weighted residual factors for significantly intense reflections | 0.0937 |
Weighted residual factors for all reflections included in the refinement | 0.0971 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4032630.html
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